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dc.contributor.authorHarb, Moussab
dc.contributor.authorCavallo, Luigi
dc.contributor.authorBasset, Jean-Marie
dc.date.accessioned2020-08-11T12:16:15Z
dc.date.available2020-08-11T12:16:15Z
dc.date.issued2020-07-30
dc.identifier.citationHarb, M., Cavallo, L., & Basset, J.-M. (2020). Remarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions. The Journal of Physical Chemistry C. doi:10.1021/acs.jpcc.0c06718
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.doi10.1021/acs.jpcc.0c06718
dc.identifier.urihttp://hdl.handle.net/10754/664549
dc.description.abstractA significant effect of the five major (121), (210), (111), (200), and (040) exposed facets obtained experimentally for orthorhombic α-SnWO4 material on its performance for photocatalytic water splitting is highlighted from a hybrid DFT-based comprehensive study. Their electronic, redox, and transport characteristics reveal significant anisotropic characters. The specific function of each surface in water oxidation and proton reduction is in direct relationship with the exposed W coordination number. Our study predicts the (210) facet as being the only possible good candidate for OER and HER upon surface modification, whereas the (200) facet is found a good candidate only for HER. The (121) facet is an acceptable candidate for both OER and HER and the (111) facet for HER only but less potentials than (210) and (200). The (040) facet is an unsuitable candidate neither for OER nor for HER. Interestingly, the proposed (001) facet is predicted to be the best candidate for HER. These results indicate the right direction to be followed for enhanced photocatalytic water splitting reactions based on a rational design of facet-oriented α-SnWO4 samples.
dc.description.sponsorshipThis research was supported by the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the KAUST Supercomputing Laboratory (KSL) for the CPU hours attributed to this work.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c06718
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.0c06718.
dc.titleRemarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalThe Journal of Physical Chemistry C
dc.rights.embargodate2021-07-31
dc.eprint.versionPost-print
kaust.personHarb, Moussab
kaust.personCavallo, Luigi
kaust.personBasset, Jean-Marie
refterms.dateFOA2020-08-11T12:17:39Z
kaust.acknowledged.supportUnitKAUST Supercomputing Laboratory (KSL)
dc.date.published-online2020-07-30
dc.date.published-print2020-08-27


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